Fully relativistic pseudopotentials
Fully relativistic pseudopotentials (for s, p and d-states) generated by
the TM and Hamman's scheme within LDA (CA) and GGA (PBE) which contain
-
partial core correction
-
full relativistic effects including spin-orbit coupling
-
|
-
|
Pseudo-atomic orbitals
The number below the symbol means a cutoff radius (a.u.) of the confinement
potential. These file includes five radial parts for each angular
momentum quantum number l (=0,1,2). Since N_CA.vps and N_PBE.vps include the 2s and 2p
states (5 electrons) as the valence states, the minimal basis set is N*.*-s1p1.
-
|
-
|
-
|
-
|
-
|
-
|
-
|